7-methyl-2-[3-(piperazin-1-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 745161
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)CCN2CCNCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)CCN1CCNCC1
• InChI: InChI=1S/C16H28N4O2/c1-18-8-2-4-16(15(18)22)5-10-20(13-16)14(21)3-9-19-11-6-17-7-12-19/h17H,2-13H2,1H3
• InChIKey: XEQCJGIIIKJHIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[3-(piperazin-1-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-[3-(piperazin-1-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-(3-piperazin-1-ylpropanoyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.291429
• LogD (pH = 7.4): -2.9419868
• Log P: -1.0384443
• 摩尔折射率: 85.756 cm^3
• 极化性: 33.49286 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.29
• LOG S: -2.51
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3